N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C41H41FN8O5S3 — CID 73296983

IUPACN-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1
InChIInChI=1S/C41H41FN8O5S3/c42-34-23-31(12-13-35(34)43-29(15-17-48-19-21-55-22-20-48)26-56-30-8-2-1-3-9-30)58(53,54)47-40(52)36-27-57-41(44-36)50-18-14-28-7-6-10-32(33(28)24-50)39(51)46-37-25-49-16-5-4-11-38(49)45-37/h1-13,16,23,25,27,29,43H,14-15,17-22,24,26H2,(H,46,51)(H,47,52)/t29-/m1/s1
InChIKeyJAHPVJSQIITOHZ-GDLZYMKVSA-N
MW841.03 g/mol
LogP6.16
Rot. Bonds14

About N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 73296983) has the molecular formula C41H41FN8O5S3 and a molecular weight of 841.03 g/mol. Its IUPAC name is N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID73296983
Molecular FormulaC41H41FN8O5S3
Molecular Weight841.03 g/mol
Exact Mass840.23
IUPAC NameN-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1
InChIInChI=1S/C41H41FN8O5S3/c42-34-23-31(12-13-35(34)43-29(15-17-48-19-21-55-22-20-48)26-56-30-8-2-1-3-9-30)58(53,54)47-40(52)36-27-57-41(44-36)50-18-14-28-7-6-10-32(33(28)24-50)39(51)46-37-25-49-16-5-4-11-38(49)45-37/h1-13,16,23,25,27,29,43H,14-15,17-22,24,26H2,(H,46,51)(H,47,52)/t29-/m1/s1
InChIKeyJAHPVJSQIITOHZ-GDLZYMKVSA-N
XLogP6.16
TPSA150.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 73296983) is N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1csc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1.
What is the InChIKey of N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is JAHPVJSQIITOHZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H41FN8O5S3/c42-34-23-31(12-13-35(34)43-29(15-17-48-19-21-55-22-20-48)26-56-30-8-2-1-3-9-30)58(53,54)47-40(52)36-27-57-41(44-36)50-18-14-28-7-6-10-32(33(28)24-50)39(51)46-37-25-49-16-5-4-11-38(49)45-37/h1-13,16,23,25,27,29,43H,14-15,17-22,24,26H2,(H,46,51)(H,47,52)/t29-/m1/s1.
What are the key properties of N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 841.03 g/mol, XLogP of 6.16, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73296983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).